4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

C16H25N5O3 — CID 95616923

IUPAC4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)[C@H](C)NC(=O)CC1CCCCC1
InChIInChI=1S/C16H25N5O3/c1-9-13(14(15(17)23)21-20-9)19-16(24)10(2)18-12(22)8-11-6-4-3-5-7-11/h10-11H,3-8H2,1-2H3,(H2,17,23)(H,18,22)(H,19,24)(H,20,21)/t10-/m0/s1
InChIKeyXRIMNRQGFBBKAC-JTQLQIEISA-N
MW335.41 g/mol
LogP1.23
Rot. Bonds6

About 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 95616923) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID95616923
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)[C@H](C)NC(=O)CC1CCCCC1
InChIInChI=1S/C16H25N5O3/c1-9-13(14(15(17)23)21-20-9)19-16(24)10(2)18-12(22)8-11-6-4-3-5-7-11/h10-11H,3-8H2,1-2H3,(H2,17,23)(H,18,22)(H,19,24)(H,20,21)/t10-/m0/s1
InChIKeyXRIMNRQGFBBKAC-JTQLQIEISA-N
XLogP1.23
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (CID 95616923) is 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(N)=O)c1NC(=O)[C@H](C)NC(=O)CC1CCCCC1.
What is the InChIKey of 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is XRIMNRQGFBBKAC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H25N5O3/c1-9-13(14(15(17)23)21-20-9)19-16(24)10(2)18-12(22)8-11-6-4-3-5-7-11/h10-11H,3-8H2,1-2H3,(H2,17,23)(H,18,22)(H,19,24)(H,20,21)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(2-cyclohexylacetyl)amino]propanoyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95616923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).